3-[(octyloxy)methyl]aniline

• ChemBase ID: 264400
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: c1c(N)cccc1COCCCCCCCC
• Canonical SMILES: CCCCCCCCOCc1cccc(c1)N
• InChI: InChI=1S/C15H25NO/c1-2-3-4-5-6-7-11-17-13-14-9-8-10-15(16)12-14/h8-10,12H,2-7,11,13,16H2,1H3
• InChIKey: XEFBWLJBKZJSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(octyloxy)methyl]aniline
• IUPAC Traditional name: 3-[(octyloxy)methyl]aniline
• Synonyms: 3-[(octyloxy)methyl]aniline

Database IDs

• MDL Number: MFCD11196400
• PubChem SID: 164320310
• PubChem CID: 43127234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0999255
• LogD (pH = 7.4): 4.1219816
• Log P: 4.12227
• Molar Refractivity: 74.6031 cm^3
• Polarizability: 28.759796 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.276

Product Information

• Purity: 95%